methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine

• ChemBase编号: 611024
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c2c[nH]nc2)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H19N5/c1-20(11-14-7-19-21(2)12-14)10-13-4-3-5-15(6-13)16-8-17-18-9-16/h3-9,12H,10-11H2,1-2H3,(H,17,18)
• InChIKey: ZTSQRAKGUGHMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)benzyl]methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.596367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45329174
• LogD (pH = 7.4): 1.3114489
• Log P: 2.0183852
• 摩尔折射率: 96.9403 cm^3
• 极化性: 33.330433 Å^3
• 极化表面积: 49.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.67
• 极化表面积: 49.74 Å^2